3-(2-methoxy-4-nitrophenyl)propanoic acid

C10H11NO5 — CID 163661297

IUPAC3-(2-methoxy-4-nitrophenyl)propanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1CCC(=O)O
InChIInChI=1S/C10H11NO5/c1-16-9-6-8(11(14)15)4-2-7(9)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
InChIKeyIUPNKRRUZNBWNG-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.62
Rot. Bonds5

About 3-(2-methoxy-4-nitrophenyl)propanoic acid

3-(2-methoxy-4-nitrophenyl)propanoic acid (PubChem CID 163661297) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-(2-methoxy-4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-nitrophenyl)propanoic acid
PubChem CID163661297
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name3-(2-methoxy-4-nitrophenyl)propanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1CCC(=O)O
InChIInChI=1S/C10H11NO5/c1-16-9-6-8(11(14)15)4-2-7(9)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
InChIKeyIUPNKRRUZNBWNG-UHFFFAOYSA-N
XLogP1.62
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azane;2-(2-methoxy-4-nitrophenyl)ethanamine
CID 19827481
3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid
CID 43361824
3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 91881318
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one
CID 106798888
3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid
CID 118815267

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-nitrophenyl)propanoic acid?
The IUPAC name of 3-(2-methoxy-4-nitrophenyl)propanoic acid (CID 163661297) is 3-(2-methoxy-4-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(2-methoxy-4-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(2-methoxy-4-nitrophenyl)propanoic acid is COc1cc([N+](=O)[O-])ccc1CCC(=O)O.
What is the InChIKey of 3-(2-methoxy-4-nitrophenyl)propanoic acid?
The InChIKey is IUPNKRRUZNBWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-16-9-6-8(11(14)15)4-2-7(9)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13).
What are the key properties of 3-(2-methoxy-4-nitrophenyl)propanoic acid?
3-(2-methoxy-4-nitrophenyl)propanoic acid has a molecular weight of 225.20 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-nitrophenyl)propanoic acid is sourced from PubChem (CID 163661297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).